MMsINC Database Search


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MMsINC code: MMs00234789

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C19H22N2O3S/c1-2-15-7-3-4-8-18(15)20-19(22)16-9-11-17(12-10-16)25(23,24)21-13-5-6-14-21/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1544 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.4965	SlogP: 3.28577	Reactive groups: 0

Topological Properties
Globularity: 0.0684353	Sterimol/B1: 2.46452	Sterimol/B2: 3.65729	Sterimol/B3: 4.98721
Sterimol/B4: 7.25742	Sterimol/L: 17.5287

Surface and Volume Properties
Accessible surface: 615.909	Positive charged surface: 370.338	Negative charged surface: 245.571	Volume: 338
Hydrophobic surface: 507.382	Hydrophilic surface: 108.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.